units metal atom_style full boundary p p p lattice sc 4.0 region box block 0 10 0 10 0 10 units lattice create_box 1 box create_atoms 1 box mass * 12.011 pair_style lcbop pair_coeff * * C.lcbop C timestep 0.0005 variable nsteps equal 100000 variable Radius equal 1.0-(step/v_nsteps)*(1.0-40.0) region sphere sphere 20.0 20.0 20.0 v_Radius units box group mobile dynamic all region sphere variable Mobile equal count(mobile) thermo 1000 thermo_style custom step temp v_Radius v_Mobile epair emol etotal press vol density thermo_modify flush yes dump dump all custom 1000 lmp.trj id x y z fix nvt mobile nvt temp 300.0 300.0 0.05 run ${nsteps}